Benchmark Sets
Browse retrosynthesis benchmark datasets with ground truth routes
| Name | Description | Targets | Stock |
|---|---|---|---|
SMILES
Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChiKey
PWMRGTXMBSQPAT-JZYAIQKZSA-N
Route Content Hash
d13bbde01d3040161211b644134865f97d4fd81b4826aa72bd0844a34bac404a
Route Signature
e86ffb815b0c14c53fd5acc54add54a5aa175f32690851065a17960d2948b7aa
Synthesis route with 2 steps
Scroll to zoom. Drag to pan. Nodes marked in green are in stock.
Route tree structure (JSON format)
{
"route": {
"id": "cmisbzszr00o6xvddfbgx41ow",
"signature": "e86ffb815b0c14c53fd5acc54add54a5aa175f32690851065a17960d2948b7aa",
"contentHash": "d13bbde01d3040161211b644134865f97d4fd81b4826aa72bd0844a34bac404a",
"length": 2,
"isConvergent": false
},
"target": {
"id": "cmisbzszr00o5xvddf2oaajoo",
"benchmarkSetId": "cmisbzsr30000xvdd613ymmbx",
"targetId": "USPTO-056/190",
"moleculeId": "sczm0hwnzgkwfyka7mo5koei",
"routeLength": 2,
"isConvergent": false,
"metadata": "{\"source\":\"retro-pickle\"}",
"molecule": {
"id": "sczm0hwnzgkwfyka7mo5koei",
"inchikey": "PWMRGTXMBSQPAT-JZYAIQKZSA-N",
"smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
},
"hasAcceptableRoutes": true,
"acceptableRoutesCount": 1
},
"rootNode": {
"id": "cmisbzszr00o7xvddnuhq41w3",
"routeId": "cmisbzszr00o6xvddfbgx41ow",
"moleculeId": "sczm0hwnzgkwfyka7mo5koei",
"parentId": null,
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "sczm0hwnzgkwfyka7mo5koei",
"inchikey": "PWMRGTXMBSQPAT-JZYAIQKZSA-N",
"smiles": "Cc1ccc(C(C)(C)C)cc1S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O"
},
"children": [
{
"id": "cmisbzszs00o8xvddsloy2n9q",
"routeId": "cmisbzszr00o6xvddfbgx41ow",
"moleculeId": "yjp7ho20ta829ju3oq7mho57",
"parentId": "cmisbzszr00o7xvddnuhq41w3",
"isLeaf": false,
"reactionHash": null,
"template": null,
"metadata": "{}",
"molecule": {
"id": "yjp7ho20ta829ju3oq7mho57",
"inchikey": "DHJYGLBWNIJUBU-ZXGKGEBGSA-N",
"smiles": "CC(=O)OC[C@H]1O[C@@H](Sc2cc(C(C)(C)C)ccc2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
},
"children": [
{
"id": "cmisbzszs00o9xvddsljrp3qf",
"routeId": "cmisbzszr00o6xvddfbgx41ow",
"moleculeId": "fs4ie8dhclrxw6wag7gaitpg",
"parentId": "cmisbzszs00o8xvddsloy2n9q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "fs4ie8dhclrxw6wag7gaitpg",
"inchikey": "LPTITAGPBXDDGR-IBEHDNSVSA-N",
"smiles": "CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O"
},
"children": []
},
{
"id": "cmisbzszs00oaxvddqop23bmt",
"routeId": "cmisbzszr00o6xvddfbgx41ow",
"moleculeId": "bxakm5wf9ig1qp4uvm2wv3w8",
"parentId": "cmisbzszs00o8xvddsloy2n9q",
"isLeaf": true,
"reactionHash": null,
"template": null,
"metadata": null,
"molecule": {
"id": "bxakm5wf9ig1qp4uvm2wv3w8",
"inchikey": "ZSBNXOIAJFVXMP-UHFFFAOYSA-N",
"smiles": "Cc1ccc(C(C)(C)C)cc1S"
},
"children": []
}
]
}
]
}
}